LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
  using 1 OpenMP thread(s) per MPI task
# fcc nickel in a 3d periodic box

clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
  using 1 OpenMP thread(s) per MPI task
units           metal
atom_style      spin

dimension       3
boundary        p p p

# necessary for the serial algorithm (sametag)
atom_modify     map array

lattice         fcc 3.524
Lattice spacing in x,y,z = 3.524 3.524 3.524
region          box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box      1 box
Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
  1 by 1 by 1 MPI processor grid
create_atoms    1 box
Created 500 atoms
  create_atoms CPU = 0.00111699 secs

# setting mass, mag. moments, and interactions for cobalt

mass            1 58.69

set             group all spin/random 31 0.63
  500 settings made for spin/random
#set            group all spin 0.63 0.0 0.0 1.0
velocity        all create 100 4928459 rot yes dist gaussian

pair_style      hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff      * * eam/alloy Ni99.eam.alloy Ni
pair_coeff      * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475

neighbor        0.1 bin
neigh_modify    every 10 check yes delay 20

fix             1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix_modify 	1 energy yes
fix             2 all langevin/spin 0.0 0.0 21

fix             3 all nve/spin lattice moving
timestep        0.0001

# compute and output options

compute         out_mag    all spin
compute         out_pe     all pe
compute         out_ke     all ke
compute         out_temp   all temp

variable        magz      equal c_out_mag[3]
variable        magnorm   equal c_out_mag[4]
variable        emag      equal c_out_mag[5]
variable        tmag      equal c_out_mag[6]

thermo_style    custom step time v_magnorm pe v_emag temp v_tmag etotal
thermo          50

compute         outsp all property/atom spx spy spz sp fmx fmy fmz
dump            1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]

run             1000
Neighbor list info ...
  update every 10 steps, delay 20 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.90375
  ghost atom cutoff = 5.90375
  binsize = 2.95187, bins = 6 6 6
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair eam/alloy, perpetual, half/full from (2)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
  (2) pair spin/exchange, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.885 | 7.885 | 7.885 Mbytes
Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng 
       0            0  0.028733803   -2224.7591   0.20498788    100.03408   -4775.0671   -2218.3068 
      50        0.005  0.028733807   -2224.6271  0.093798492    97.987469    -10540.61   -2218.3068 
     100         0.01  0.028733815   -2224.1217  -0.12620081    90.153107    8107.9288   -2218.3068 
     150        0.015  0.028733823   -2223.2984    -0.433762    77.388213    2482.6323   -2218.3068 
     200         0.02  0.028733827   -2222.3037  -0.80329408      61.9663     1426.722   -2218.3068 
     250        0.025  0.028733825   -2221.3495     -1.21118    47.173828    1010.1027   -2218.3068 
     300         0.03  0.028733813   -2220.6532   -1.6389575    36.378126    789.93596   -2218.3068 
     350        0.035  0.028733795   -2220.3656   -2.0724228    31.919862    648.39236   -2218.3068 
     400         0.04  0.028733778   -2220.5225    -2.498882    34.352305     545.8856   -2218.3068 
     450        0.045   0.02873377   -2221.0414   -2.9067963    42.396008    468.97305   -2218.3068 
     500         0.05   0.02873377   -2221.7614   -3.2881407    53.559839    411.03247   -2218.3068 
     550        0.055  0.028733775   -2222.5025   -3.6391769    65.048917     366.0991   -2218.3068 
     600         0.06  0.028733784   -2223.1215   -3.9612604    74.645803    330.37583   -2218.3068 
     650        0.065  0.028733794   -2223.5495   -4.2623843    81.281536     303.0489   -2218.3068 
     700         0.07  0.028733802    -2223.795   -4.5550161    85.087649     283.0897   -2218.3068 
     750        0.075  0.028733805   -2223.9222   -4.8523832    87.059996    267.48601   -2218.3068 
     800         0.08  0.028733804   -2224.0176   -5.1656984    88.538724    253.94215   -2218.3068 
     850        0.085  0.028733799   -2224.1506   -5.4981915    90.600346    242.22988   -2218.3068 
     900         0.09  0.028733794   -2224.3425   -5.8400709    93.576582    232.32115   -2218.3068 
     950        0.095  0.028733796   -2224.5674   -6.1746129    97.063173    222.64192   -2218.3068 
    1000          0.1  0.028733805   -2224.7832   -6.4920444    100.40752     212.7708   -2218.3068 
Loop time of 4.1438 on 1 procs for 1000 steps with 500 atoms

Performance: 2.085 ns/day, 11.511 hours/ns, 241.324 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.8846     | 1.8846     | 1.8846     |   0.0 | 45.48
Neigh   | 0.012244   | 0.012244   | 0.012244   |   0.0 |  0.30
Comm    | 0.033385   | 0.033385   | 0.033385   |   0.0 |  0.81
Output  | 0.014202   | 0.014202   | 0.014202   |   0.0 |  0.34
Modify  | 2.1938     | 2.1938     | 2.1938     |   0.0 | 52.94
Other   |            | 0.005526   |            |       |  0.13

Nlocal:    500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1956 ave 1956 max 1956 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    19500 ave 19500 max 19500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  39000 ave 39000 max 39000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 39000
Ave neighs/atom = 78
Neighbor list builds = 7
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:04
